CID 484611

Nova-11

Structural Information

Molecular Formula
C70H105NO14
SMILES
CCCCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)OCC(=O)[C@]2(C[C@@H](C3=C(C2)C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5OC)O)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N)O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C70H105NO14/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-81-54-41-40-50(44-56(54)82-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)69(78)83-48-58(72)70(79)46-52-61(57(47-70)85-59-45-53(71)64(73)49(3)84-59)68(77)63-62(66(52)75)65(74)51-38-37-39-55(80-4)60(51)67(63)76/h37-41,44,49,53,57,59,64,73,75,77,79H,5-36,42-43,45-48,71H2,1-4H3/t49-,53-,57-,59-,64+,70-/m0/s1
InChIKey
BBFGZYPVWDZDKG-IRISGCEOSA-N
Compound name
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3,4-dioctadecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1183.7535 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.7608 344.7
[M+Na]+ 1206.7427 350.6
[M-H]- 1182.7462 343.7
[M+NH4]+ 1201.7873 346.6
[M+K]+ 1222.7167 336.2
[M+H-H2O]+ 1166.7508 330.0
[M+HCOO]- 1228.7517 346.3
[M+CH3COO]- 1242.7674 367.0
[M+Na-2H]- 1204.7282 371.1
[M]+ 1183.7530 363.2
[M]- 1183.7540 363.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe